MOA-CP2K

MOA-CP2K

Maximal Orbital Analysis (MOA) for better interpretation of electronic interactions based on Dupuis et al.'s work ^[3] is available.

ET-CP2K

ET-CP2K

PK Behara, M Dupuis, Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling, Phys. Chem. Chem. Phys., 2020, Advance Article.(https://dx.doi.org/10.1039/C9CP05133C)

Modifications to a cloned verison of CP2K-6.1 to calculate electron coupling matrix element VAB for molecular and periodic solids based on Farazdel & Dupuis work. [Ref. 1]

References:

1. Abbas Farazdel, Michel Dupuis, Enrico Clementi, and Ari Aviram Journal of the American Chemical Society 1990 112 (11), 4206-4214 DOI: 10.1021/ja00167a016